Electron localizability indicator for correlated wavefunctions. III: singlet and triplet pairs M. KohoutF. R. WagnerYu. Grin Regular Article Open access 14 November 2007 Pages: 413 - 420
Harmonic averaging of smooth permittivity functions in finite-difference Poisson–Boltzmann Electrostatics Stephen T. Kottmann Regular Article 27 November 2007 Pages: 421 - 427
Current–voltage curves for molecular junctions: the issue of the basis set for the metal contacts Charles W. Bauschlicher Jr.John W. Lawson Regular Article 27 November 2007 Pages: 429 - 435
Computation of large systems with an economic basis set: systems in excited states Q. S. LiR. Q. Zhang Regular Article 06 December 2007 Pages: 437 - 443
Theoretical studies on the reactions of acetone with chlorine atom and methyl radical Hui ZhangGui-ling ZhangZe-sheng Li Regular Article 04 January 2008 Pages: 445 - 451
A theoretical study of thermodynamics and kinetics of nitrosamines: a potential no carrier Chin-Hung LaiPi-Tai Chou Regular Article 22 December 2007 Pages: 453 - 462
A quantitative prediction of the electronic spectra of thiocarbonyl chromophores: TD-DFT versus SAC-CI Julien PreatDenis JacqueminEric A. Perpète Regular Article 04 January 2008 Pages: 463 - 468
Intramolecular charge transfer in π-conjugated oligomers: a theoretical study on the effect of temperature and oxidation state Massimiliano AschiMaira D’AlessandroAndrea Amadei Regular Article 11 January 2008 Pages: 469 - 476
Car-Parrinello molecular dynamics simulations and EPR property calculations on aqueous ubisemiquinone radical anion James R. AsherMartin Kaupp Regular Article 19 January 2008 Pages: 477 - 487
Theoretical design of blue emitting materials based on symmetric and asymmetric spirosilabifluorene derivatives Miao SunBen NiuJingping Zhang Regular Article 16 February 2008 Pages: 489 - 500
Theoretical study on the structures, isomerization and stability of SiC3H isomers Hao SunNannan TanRongshun Wang Regular Article 29 February 2008 Pages: 501 - 509
Can extrapolation to the basis set limit be an alternative to the counterpoise correction? A study on the helium dimer A. J. C. Varandas Regular Article 29 February 2008 Pages: 511 - 521
Dyall K G, Fægri K, Jr.: Introduction to Relativistic Quantum Chemistry Christopher J. Cramer Book Review 27 November 2007 Pages: 523 - 524
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06 functionals and 12 other functionals Yan ZhaoDonald G. Truhlar Erratum Open access 15 January 2008 Pages: 525 - 525